3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C34H32FN7O4 — CID 67515546

IUPAC3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5F)cc4)nc3c2)cn1
InChIInChI=1S/C34H32FN7O4/c1-41(2)33(43)23-7-12-28(27(35)18-23)39-34(44)37-25-9-4-21(5-10-25)31-38-29-19-22(24-8-13-30(45-3)36-20-24)6-11-26(29)32(40-31)42-14-16-46-17-15-42/h4-13,18-20H,14-17H2,1-3H3,(H2,37,39,44)
InChIKeyWOOOJWBLHNKVGG-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.69
Rot. Bonds7

About 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 67515546) has the molecular formula C34H32FN7O4 and a molecular weight of 621.67 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID67515546
Molecular FormulaC34H32FN7O4
Molecular Weight621.67 g/mol
Exact Mass621.25
IUPAC Name3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5F)cc4)nc3c2)cn1
InChIInChI=1S/C34H32FN7O4/c1-41(2)33(43)23-7-12-28(27(35)18-23)39-34(44)37-25-9-4-21(5-10-25)31-38-29-19-22(24-8-13-30(45-3)36-20-24)6-11-26(29)32(40-31)42-14-16-46-17-15-42/h4-13,18-20H,14-17H2,1-3H3,(H2,37,39,44)
InChIKeyWOOOJWBLHNKVGG-UHFFFAOYSA-N
XLogP5.69
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 67515546) is 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is COc1ccc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5F)cc4)nc3c2)cn1.
What is the InChIKey of 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is WOOOJWBLHNKVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O4/c1-41(2)33(43)23-7-12-28(27(35)18-23)39-34(44)37-25-9-4-21(5-10-25)31-38-29-19-22(24-8-13-30(45-3)36-20-24)6-11-26(29)32(40-31)42-14-16-46-17-15-42/h4-13,18-20H,14-17H2,1-3H3,(H2,37,39,44).
What are the key properties of 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 621.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 67515546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).